1-[2-(difluoromethoxy)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 326658
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCN(CC1)Cc1ccc(cc1)F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-16-8-6-15(7-9-16)14-24-10-3-11-25(13-12-24)19(26)17-4-1-2-5-18(17)27-20(22)23/h1-2,4-9,20H,3,10-14H2
• InChIKey: JVTKTDIGWAVGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(difluoromethoxy)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[2-(difluoromethoxy)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1747313
• LogD (pH = 7.4): 3.6259377
• Log P: 3.8145795
• 摩尔折射率: 97.1464 cm^3
• 极化性: 36.272606 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5